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Compound Detail

CHEMBL225249

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CC(C)CC(=O)c1c(O)cc(O)c(C=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225249
Phase Preclinical
Structure Type MOL
InChI Key MSHCPNLVMAMKFH-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

238.2
MW (Da)
1.84
ALogP
5
HBA
3
HBD
94.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14O5
MW 238.24
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 1.58

Activity Summary

IC50 5 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PANC-1
CHEMBL614139
 IC50 5.07 5.07 8500.0 1
ACHN
CHEMBL614519
 IC50 5.05 5.05 8900.0 1
Calu-1
CHEMBL613505
 IC50 5.04 5.04 9100.0 1
NCI-H460
CHEMBL396
 IC50 5.03 5.03 9400.0 1
HCT-116
CHEMBL394
 IC50 5.01 5.01 9700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PANC-1 IC50 = 8500.0 nM 5.07 Cytotoxicity against human PANC1 cells after 48 hrs by WST-8 assay 22342146
ACHN IC50 = 8900.0 nM 5.05 Cytotoxicity against human ACHN cells after 48 hrs by WST-8 assay 22342146
Calu-1 IC50 = 9100.0 nM 5.04 Cytotoxicity against human Calu1 cells after 48 hrs by WST-8 assay 22342146
NCI-H460 IC50 = 9400.0 nM 5.03 Cytotoxicity against human NCI-H460 cells after 48 hrs by WST-8 assay 22342146
HCT-116 IC50 = 9700.0 nM 5.01 Cytotoxicity against human HCT116 cells after 48 hrs by WST-8 assay 22342146

Literature References

PubMed DOI Target Context # Activities
17070063 10.1016/j.bmc.2006.10.006 Leishmania donovani 2
17070063 10.1016/j.bmc.2006.10.006 Plasmodium falciparum 2
22342146 10.1016/j.bmcl.2012.01.089 ACHN 2
22342146 10.1016/j.bmcl.2012.01.089 PANC-1 2
22342146 10.1016/j.bmcl.2012.01.089 Calu-1 2
22342146 10.1016/j.bmcl.2012.01.089 NCI-H460 2
22342146 10.1016/j.bmcl.2012.01.089 HCT-116 2
17070063 10.1016/j.bmc.2006.10.006 Vero 1
17070063 10.1016/j.bmc.2006.10.006 LLC-PK1 1
17070063 10.1016/j.bmc.2006.10.006 Staphylococcus aureus 1
17070063 10.1016/j.bmc.2006.10.006 Candida albicans 1
17070063 10.1016/j.bmc.2006.10.006 Cryptococcus neoformans 1
17070063 10.1016/j.bmc.2006.10.006 Mycobacterium intracellulare 1
17070063 10.1016/j.bmc.2006.10.006 Aspergillus fumigatus 1
22342146 10.1016/j.bmcl.2012.01.089 MCF-10A 1

Data from ChEMBL 36 via Core Engine